Dear all;
Wishing everyone happy new year!
In paper (PRL, 75, 172108), it referred that the radius Ri is chosen
so than the sphere centered at atom i in a crystal contains exactly the valence
electronic charge Zi. They said that after the standard total energy
calculation within DFT, this radius can be decided. I want to ask if I can
calculate this value within wien2k and how to get the radius using wien2k.
Thank you very much for your help.
Best Wishes,
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